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1H-Imidazole-1-Propanamine
CAS: 5036-48-6 | C6H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5036-48-6
Molecular Formula:
C6H11N3
Molecular Weight:
125.17499999999997 g/mol
Names and Synonyms:
1H-Imidazole-1-Propanamine
1H-Imidazole-1-propanamine
Imidazole, 1-(3-aminopropyl)-
1-(3-Aminopropyl)imidazole
3-(1-Imidazolyl)propylamine
N-(3-Aminopropyl)imidazole
3-(1H-Imidazol-1-yl)propylamine
PC CAT API
3-(1H-1-Imidazolyl)-1-propanamine
1-(3-Aminopropyl)-1H-imidazole
3-(Imidazol-1-yl)propylamine
Lupragen API
1-(3′-Aminopropyl)imidazole
N-[3-(1H-Imidazol-1-yl)propyl]amine
3-(1H-Imidazol-1-yl)-1-propylamine
3-Aminopropylimidazole
3-(1H-Imidazol-1-yl)propan-1-amine
3-(1H-Imidazol-1-yl)propanamine
1-(3-Aminopropanyl)imidazole
3-Imidazol-1-ylpropan-1-amine
Identifiers:
SMILES:
NCCCn1ccnc1
InChI:
InChI=1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 125.18 g/mol | Legacy Database |
| cas-boiling-point | 98-100 °C @ Press: 0.2 Torr None | Legacy Database |
| cas-canonical-smile | N=1C=CN(C1)CCCN None | Legacy Database |
| cas-inchi | InChI=1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=KDHWOCLBMVSZPG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1H-Imidazole-1-propanamine None | Legacy Database |
| LogP | 0.23189999999999955 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.17499999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.09529735199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.84 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.8984 | RDKit |
